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QuantumPackage/src/dft_one_e/e_xc_general.irp.f

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Initial commit
2019-01-25 11:39:31 +01:00
BEGIN_PROVIDER [double precision, energy_x, (N_states)]
&BEGIN_PROVIDER [double precision, energy_c, (N_states)]
implicit none
BEGIN_DOC
! correlation and exchange energies general providers.
END_DOC
if(trim(exchange_functional)=="short_range_LDA")then
energy_x = energy_sr_x_LDA
energy_x = energy_sr_x_LDA
else if(exchange_functional.EQ."short_range_PBE")then
energy_x = energy_sr_x_PBE
energy_x = energy_sr_x_PBE
Develop (#10) * fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison
2019-02-22 19:19:58 +01:00
else if(exchange_functional.EQ."PBE")then
energy_x = energy_sr_x_PBE
energy_x = energy_sr_x_PBE
else if(exchange_functional.EQ."LDA")then
energy_x = energy_sr_x_LDA
energy_x = energy_sr_x_LDA
Initial commit
2019-01-25 11:39:31 +01:00
else if(exchange_functional.EQ."None")then
energy_x = 0.d0
energy_x = 0.d0
Develop (#10) * fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison
2019-02-22 19:19:58 +01:00
else if(exchange_functional.EQ."my_functional")then
energy_x = energy_x_new_functional
Initial commit
2019-01-25 11:39:31 +01:00
else
print*, 'Exchange functional required does not exist ...'
print*,'exchange_functional',exchange_functional
stop
endif
if(trim(correlation_functional)=="short_range_LDA")then
energy_c = energy_sr_c_LDA
energy_c = energy_sr_c_LDA
else if(correlation_functional.EQ."short_range_PBE")then
energy_c = energy_sr_c_PBE
energy_c = energy_sr_c_PBE
Develop (#10) * fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison
2019-02-22 19:19:58 +01:00
else if(correlation_functional.EQ."PBE")then
energy_c = energy_sr_c_PBE
energy_c = energy_sr_c_PBE
else if(correlation_functional.EQ."LDA")then
energy_c = energy_sr_c_LDA
energy_c = energy_sr_c_LDA
Initial commit
2019-01-25 11:39:31 +01:00
else if(correlation_functional.EQ."None")then
energy_c = 0.d0
energy_c = 0.d0
Develop (#10) * fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison
2019-02-22 19:19:58 +01:00
else if(correlation_functional.EQ."my_functional")then
energy_c = energy_c_new_functional
Initial commit
2019-01-25 11:39:31 +01:00
else
print*, 'Correlation functional required does not ecist ...'
print*,'correlation_functional',correlation_functional
stop
endif
END_PROVIDER
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